2Y7X
 
 | | The discovery of potent and long-acting oral factor Xa inhibitors with tetrahydroisoquinoline and benzazepine P4 motifs | | Descriptor: | 6-CHLORO-N-[(3S)-1-(5-FLUORO-1,2,3,4-TETRAHYDROISOQUINOLIN-6-YL)-2-OXO-PYRROLIDIN-3-YL]NAPHTHALENE-2-SULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Watson, N.S, Adams, C, Belton, D, Brown, D, Burns-Kurtis, C.L, Chaudry, L, Chan, C, Convery, M.A, Davies, D.E, Exall, A.M, Harling, J.D, Irving, W.R, Irvine, S, Kleanthous, S, McLay, I.M, Pateman, A.J, Patikis, A.N, Roethka, T.J, Senger, S, Stelman, G.J, Toomey, J.R, West, R.I, Whittaker, C, Zhou, P, Young, R.J. | | Deposit date: | 2011-02-02 | | Release date: | 2011-03-16 | | Last modified: | 2017-06-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The Discovery of Potent and Long-Acting Oral Factor Xa Inhibitors with Tetrahydroisoquinoline and Benzazepine P4 Motifs.
Bioorg.Med.Chem.Lett., 21, 2011
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5DZC
 | | Crystal structure of the cGMP-dependent protein kinase PKG from Plasmodium Vivax - AMPPNP bound | | Descriptor: | CHLORIDE ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, SODIUM ION, ... | | Authors: | Walker, J.R, El Bakkouri, M, Loppnau, P, Graslund, S, He, H, Seitova, A, Hutchinson, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Hui, R, Amani, M, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-09-25 | | Release date: | 2015-10-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structures of the cGMP-dependent protein kinase in malaria parasites reveal a unique structural relay mechanism for activation.
Proc.Natl.Acad.Sci.USA, 116, 2019
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2JBK
 | | membrane-bound glutamate carboxypeptidase II (GCPII) in complex with quisqualic acid (quisqualate, alpha-amino-3,5-dioxo-1,2,4- oxadiazolidine-2-propanoic acid) | | Descriptor: | (S)-2-AMINO-3-(3,5-DIOXO-[1,2,4]OXADIAZOLIDIN-2-YL)-PROPIONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Mesters, J.R, Henning, K, Hilgenfeld, R. | | Deposit date: | 2006-12-07 | | Release date: | 2006-12-18 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | Human Glutamate Carboxypeptidase II Inhibition: Structures of Gcpii in Complex with Two Potent Inhibitors, Quisqualate and 2-Pmpa.
Acta Crystallogr.,Sect.D, 63, 2007
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4ZIU
 | | Crystal structure of native alpha-2-macroglobulin from Escherichia coli spanning the residues from domain MG7 to the C-terminus. | | Descriptor: | GLYCEROL, NICKEL (II) ION, Uncharacterized lipoprotein YfhM | | Authors: | Garcia-Ferrer, I, Arede, P, Gomez-Blanco, J, Luque, D, Duquerroy, S, Caston, J.R, Goulas, T, Gomis-Ruth, X.F. | | Deposit date: | 2015-04-28 | | Release date: | 2015-06-10 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural and functional insights into Escherichia coli alpha 2-macroglobulin endopeptidase snap-trap inhibition.
Proc.Natl.Acad.Sci.USA, 112, 2015
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4C3V
 | | Extensive counter-ion interactions with subtilisin in aqueous medium, no Cs soak | | Descriptor: | CALCIUM ION, SODIUM ION, SUBTILISIN CARLSBERG, ... | | Authors: | Cianci, M, Negroni, J, Helliwell, J.R, Halling, P.J. | | Deposit date: | 2013-08-27 | | Release date: | 2014-08-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Extensive Counter-Ion Interactions Seen at the Surface of Subtilisin in an Aqueous Medium
Rsc Adv, 2014
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5E58
 | | Crystal Structure Of Cytochrome P450 2B35 from Desert Woodrat Neotoma Lepida in complex with 4-(4-chlorophenyl)imidazole | | Descriptor: | 4-(4-CHLOROPHENYL)IMIDAZOLE, 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 family 2 subfamily B, ... | | Authors: | Shah, M.B, Stout, C.D, Halpert, J.R. | | Deposit date: | 2015-10-08 | | Release date: | 2016-02-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-Function Analysis of Mammalian CYP2B Enzymes Using 7-Substituted Coumarin Derivatives as Probes: Utility of Crystal Structures and Molecular Modeling in Understanding Xenobiotic Metabolism.
Mol.Pharmacol., 89, 2016
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4UWF
 | | Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors | | Descriptor: | (8S)-9-[3,5-bis(fluoranyl)phenyl]-2-morpholin-4-yl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3 | | Authors: | Pasquier, B, El-Ahmad, Y, Filoche-Romme, B, Dureuil, C, Fassy, F, Abecassis, P.Y, Mathieu, M, Bertrand, T, Benard, T, Barriere, C, ElBatti, S, Letallec, J.P, Sonnefraud, V, Brollo, M, Delbarre, L, Loyau, V, Pilorge, F, Bertin, L, Richepin, P, Arigon, J, Labrosse, J.R, Clement, J, Durand, F, Combet, R, Perraut, P, Leroy, V, Gay, F, Lefrancois, D, Bretin, F, Marquette, J.P, Michot, N, Caron, A, Castell, C, Schio, L, McCort, G, Goulaouic, H, Garcia-Echeverria, C, Ronan, B. | | Deposit date: | 2014-08-12 | | Release date: | 2014-11-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | Discovery of (2S)-8-[(3R)-3-Methylmorpholin-4-Yl]-1-(3-Methyl-2-Oxobutyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H-Pyrimido[1,2-A]Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors.
J.Med.Chem., 58, 2015
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4GCE
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1TF1
 | | Crystal Structure of the E. coli Glyoxylate Regulatory Protein Ligand Binding Domain | | Descriptor: | Negative regulator of allantoin and glyoxylate utilization operons | | Authors: | Walker, J.R, Skarina, T, Kudrytska, M, Joachimiak, A, Arrowsmith, C, Edwards, A, Savchenko, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2004-05-26 | | Release date: | 2004-08-03 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural and biochemical study of effector molecule recognition by the E.coli glyoxylate and allantoin utilization regulatory protein AllR.
J.Mol.Biol., 358, 2006
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5HMJ
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3VNW
 | | Crystal structure of cytochrome c552 from Thermus thermophilus at pH 5.44 | | Descriptor: | Cytochrome c-552, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Yamada, S, Bouley-Ford, N.D, Keller, G.E, Winkler, J.R, Gray, H.B. | | Deposit date: | 2012-01-18 | | Release date: | 2013-01-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Snapshots of a protein folding intermediate
Proc.Natl.Acad.Sci.USA, 110, 2013
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4U4C
 | | The molecular architecture of the TRAMP complex reveals the organization and interplay of its two catalytic activities | | Descriptor: | 1,2-ETHANEDIOL, ATP-dependent RNA helicase DOB1, CHLORIDE ION, ... | | Authors: | Falk, S, Weir, J.R, Hentschel, J, Reichelt, P, Bonneau, F, Conti, E. | | Deposit date: | 2014-07-23 | | Release date: | 2014-09-24 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The Molecular Architecture of the TRAMP Complex Reveals the Organization and Interplay of Its Two Catalytic Activities.
Mol.Cell, 55, 2014
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2YZ4
 | | The neutron structure of concanavalin A at 2.2 Angstroms | | Descriptor: | CALCIUM ION, Concanavalin A, MANGANESE (II) ION | | Authors: | Ahmed, H.U, Blakeley, M.P, Cianci, M, Hubbard, J.A, Helliwell, J.R. | | Deposit date: | 2007-05-02 | | Release date: | 2008-02-05 | | Last modified: | 2023-10-25 | | Method: | NEUTRON DIFFRACTION (2.2 Å) | | Cite: | The determination of protonation states in proteins.
Acta Crystallogr.,Sect.D, 63, 2007
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4UWG
 | | Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors | | Descriptor: | (8S)-2-(morpholin-4-yl)-9-[2-(propan-2-yloxy)ethyl]-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3, SULFATE ION | | Authors: | Pasquier, B, El-Ahmad, Y, Filoche-Romme, B, Dureuil, C, Fassy, F, Abecassis, P.Y, Mathieu, M, Bertrand, T, Benard, T, Barriere, C, ElBatti, S, Letallec, J.P, Sonnefraud, V, Brollo, M, Delbarre, L, Loyau, V, Pilorge, F, Bertin, L, Richepin, P, Arigon, J, Labrosse, J.R, Clement, J, Durand, F, Combet, R, Perraut, P, Leroy, V, Gay, F, Lefrancois, D, Bretin, F, Marquette, J.P, Michot, N, Caron, A, Castell, C, Schio, L, McCort, G, Goulaouic, H, Garcia-Echeverria, C, Ronan, B. | | Deposit date: | 2014-08-12 | | Release date: | 2014-11-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of (2S)-8-[(3R)-3-Methylmorpholin-4-Yl]-1-(3-Methyl-2-Oxobutyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H-Pyrimido[1,2-A]Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors.
J.Med.Chem., 58, 2015
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4ZPW
 | | Structure of unbound MERS-CoV spike receptor-binding domain (England1 strain). | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, PHOSPHATE ION, Spike glycoprotein | | Authors: | Joyce, M.G, Mascola, J.R, Graham, B.S, Kwong, P.D. | | Deposit date: | 2015-05-08 | | Release date: | 2015-08-12 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3.023 Å) | | Cite: | Evaluation of candidate vaccine approaches for MERS-CoV.
Nat Commun, 6, 2015
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4W8Q
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5HQ1
 | | Comment on S. W. M. Tanley and J. R. Helliwell Structural dynamics of cisplatin binding to histidine in a protein Struct. Dyn. 1, 034701 (2014) regarding the refinement of 4mwk, 4mwm, 4mwn and 4oxe and the method we have adopted. | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, Lysozyme C, ... | | Authors: | Helliwell, J.R. | | Deposit date: | 2016-01-21 | | Release date: | 2016-05-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Comment on "Structural dynamics of cisplatin binding to histidine in a protein" [Struct. Dyn. 1, 034701 (2014)].
Struct Dyn, 3, 2016
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1TD5
 | | Crystal Structure of the Ligand Binding Domain of E. coli IclR. | | Descriptor: | Acetate operon repressor | | Authors: | Walker, J.R, Evdokimova, L, Zhang, R.-G, Bochkarev, A, Joachimiak, A, Arrowsmith, C, Edwards, A, Savchenko, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2004-05-21 | | Release date: | 2004-07-13 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural Analyses of the Ligand Binding Sites of the IclR family of transcriptional regulators
To be Published
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4G2P
 | | Crystal structure of peptidyl-prolyl cis-trans isomerase domain II of molecular chaperone SurA from Salmonella enterica subsp. enterica serovar Typhimurium str. 14028S | | Descriptor: | Chaperone SurA, GLYCEROL, SULFATE ION | | Authors: | Chang, C, Wu, R, Adkins, J.N, Brown, R.N, Cort, J.R, Heffron, F, Nakayasu, E.S, Jedrzejczak, R, Joachimiak, A, Midwest Center for Structural Genomics (MCSG), Program for the Characterization of Secreted Effector Proteins (PCSEP) | | Deposit date: | 2012-07-12 | | Release date: | 2012-08-01 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Crystal structure of peptidyl-prolyl cis-trans isomerase domain II of molecular chaperone SurA from Salmonella enterica subsp. enterica serovar Typhimurium str. 14028S
TO BE PUBLISHED
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4G4C
 | | Room temperature X-ray diffraction study of carboplatin binding to HEWL in DMSO media after 13 months of crystal storage | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, Lysozyme C, ... | | Authors: | Tanley, S.W.M, Schreurs, A.M.M, Kroon-Batenburg, L.M.J, Helliwell, J.R. | | Deposit date: | 2012-07-16 | | Release date: | 2012-11-07 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Room-temperature X-ray diffraction studies of cisplatin and carboplatin binding to His15 of HEWL after prolonged chemical exposure.
Acta Crystallogr.,Sect.F, 68, 2012
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4GCC
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2YPN
 | | Hydroxymethylbilane synthase | | Descriptor: | 3-[5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid, PROTEIN (HYDROXYMETHYLBILANE SYNTHASE) | | Authors: | Nieh, Y.P, Raftery, J, Weisgerber, S, Habash, J, Schotte, F, Ursby, T, Wulff, M, Haedener, A, Campbell, J.W, Hao, Q, Helliwell, J.R. | | Deposit date: | 1999-01-11 | | Release date: | 1999-02-02 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Accurate and highly complete synchrotron protein crystal Laue diffraction data using the ESRF CCD and the Daresbury Laue software
J.Synchrotron Radiat., 6, 1999
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4GCF
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1PA0
 | | CRYSTAL STRUCTURE OF BNSP-7, A LYS49-PHOSPHOLIPASE A2 | | Descriptor: | Myotoxic phospholipase A2-like | | Authors: | Magro, A.J, Soares, A.M, Giglio, J.R, Fontes, M.R. | | Deposit date: | 2003-05-13 | | Release date: | 2004-07-27 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structures of BnSP-7 and BnSP-6, two Lys49-phospholipases A(2): quaternary structure and inhibition mechanism insights.
Biochem.Biophys.Res.Commun., 311, 2003
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4ZJH
 | | Crystal structure of native alpha-2-macroglobulin from Escherichia coli spanning domains NIE-MG1. | | Descriptor: | ACETATE ION, GLYCEROL, alpha-2-Macroglobulin | | Authors: | Garcia-Ferrer, I, Arede, P, Gomez-Blanco, J, Luque, D, Duquerroy, S, Caston, J.R, Goulas, T, Gomis-Ruth, X.F. | | Deposit date: | 2015-04-29 | | Release date: | 2015-06-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural and functional insights into Escherichia coli alpha 2-macroglobulin endopeptidase snap-trap inhibition.
Proc.Natl.Acad.Sci.USA, 112, 2015
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